3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid

C13H19NO6S — CID 104551520

IUPAC3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid
SMILESCC(CO)N(C)S(=O)(=O)c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C13H19NO6S/c1-10(9-15)14(2)21(18,19)12-5-3-11(4-6-12)20-8-7-13(16)17/h3-6,10,15H,7-9H2,1-2H3,(H,16,17)
InChIKeyDBBFBHYZOHUYBF-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.54
Rot. Bonds8

About 3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid

3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid (PubChem CID 104551520) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid
PubChem CID104551520
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid
SMILESCC(CO)N(C)S(=O)(=O)c1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C13H19NO6S/c1-10(9-15)14(2)21(18,19)12-5-3-11(4-6-12)20-8-7-13(16)17/h3-6,10,15H,7-9H2,1-2H3,(H,16,17)
InChIKeyDBBFBHYZOHUYBF-UHFFFAOYSA-N
XLogP0.54
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-4-pentylperoxybenzenesulfonamide
CID 87974894
N-methyl-4-propoxy-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711658
N-methyl-4-propoxy-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
CID 59983813
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
N-[(2S)-1-hydroxypropan-2-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 97083157
4-(3-chloropropoxy)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988224
N-(1-aminopropan-2-yl)-4-ethoxy-N-methylbenzenesulfonamide
CID 119982843
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 104552576
2-[4-(2-carboxyethoxy)phenoxy]propanoic acid
CID 69292978
4-(2-hydroxyethoxy)-N,N-dimethylbenzenesulfonamide
CID 63102404

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid (CID 104551520) is 3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid is CC(CO)N(C)S(=O)(=O)c1ccc(OCCC(=O)O)cc1.
What is the InChIKey of 3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid?
The InChIKey is DBBFBHYZOHUYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-10(9-15)14(2)21(18,19)12-5-3-11(4-6-12)20-8-7-13(16)17/h3-6,10,15H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid?
3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid is sourced from PubChem (CID 104551520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).